CCMSI has launched a focused mini-course dedicated to the prediction of electric response properties in conjugated molecular systems. The series introduces methodological foundations for computing polarizabilities and hyperpolarizabilities, emphasizing how choice of level of theory, basis-set completeness, and numerical thresholds influences reported values. Sessions systematically compare correlated wave-function methods and contemporary density-functional approximations, highlighting documented strengths, known limitations, and cost-accuracy trade-offs that determine feasibility for extended systems.
Participants examine protocol design from first principles: basis-set augmentation for diffuse response, integration grid effects for meta-GGA and hybrid functionals, stability analysis for mean-field references, and treatment of electron correlation in delocalized π-networks. The course discusses response-theory formalisms (finite-field vs analytical derivatives), convergence diagnostics, and recommended reporting practices, including uncertainty estimates derived from basis-set extrapolations and functional/basis ensembles. Case studies use representative oligomers where literature benchmarks are available, enabling transparent cross-validation and realistic error bars.
A recurring theme is reproducibility. Attendees receive input templates, checklists for threshold selection, and minimal scripts for aggregating tensor components into comparable scalar measures. When licensing allows, we provide annotated notebooks illustrating post-processing pipelines and figure generation suitable for peer-reviewed manuscripts. By positioning methodological clarity alongside careful uncertainty communication, the mini-course aims to enable researchers to produce durable, reusable results that can inform optoelectronic materials screening and mechanistic interpretation.